Information card for entry 4080043

Structure parameters

• Formula: C33 H27 B Cl6 F4 N6 O4 Ru2
• Calculated formula: C33 H27 B Cl6 F4 N6 O4 Ru2
• SMILES: [Ru]123([Ru](C#[O])([n]4c5[n]2c(c2n(ccc32)C)ccc5ccc4)(C#[O])[n]2c3[n]1cccc3ccc2c1n(C)ccc1)(C#[O])C#[O].ClCCl.ClCCl.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Understanding C‒H Bond Activation on a Diruthenium(I) Platform
• Authors of publication: Sinha, Arup; Majumdar, Moumita; Sarkar, Mithun; Ghatak, Tapas; Bera, Jitendra K.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 1
• Pages of publication: 340
• a: 10.1067 ± 0.0013 Å
• b: 10.9721 ± 0.0014 Å
• c: 19.574 ± 0.003 Å
• α: 74.743 ± 0.002°
• β: 87.943 ± 0.002°
• γ: 73.617 ± 0.002°
• Cell volume: 2007.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1799
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No